Code

Add all element cols#25

Code

Merged

clabornd merged 12 commits intomasterEMSL-Computing/ftmsRanalysis:masterfrom add_all_element_colsEMSL-Computing/ftmsRanalysis:add_all_element_colsCopy head branch name to clipboardMar 22, 2024

+363-275

Commits

Commits on Jan 11, 2024

• Initial commit of allowing all possible elements in e_meta rather than only CHNOSP

  

  stra264

  authored and

  clabornd

  committed
  c136bd2

• Added getter and setter for generic element value

  

  stra264

  authored and

  clabornd

  committed
  cf159fc

• Updated getters and setters for CHNOSP element functions

  

  stra264

  authored and

  clabornd

  committed
  36f9788

• Updated calculation of element ratios for broad element support and updated related helper functions

  

  [email protected]

  authored and

  clabornd

  committed
  f286f31

• Converted example data to new peak data structure with new class attributes. Also added CoreMS element names to system data for easier access

  

  [email protected]

  authored and

  clabornd

  committed
  af9c266

• Updated molecular formula assigner and parser functions. Updated how coreMS element superset is used. Fixed some bugs with ftmsObj constructor

  

  [email protected]

  authored and

  clabornd

  committed
  1c0ad3f

• Updated parse_mf to check all possible elements in formulas. Updated colname methods for ratio setters and getters. Fixed comparisonMatrix factor levels error

  

  [email protected]

  authored and

  clabornd

  committed
  a5aaed8

• Fixed errors in test relevant to 'valence_DF' and some dive and subset functions needed element_col_names added to as.ftms call

  

  [email protected]

  authored and

  clabornd

  committed
  b588a9b

• Changed default element_col_names value and logic to trigger parse_mf.R

  

  [email protected]

  authored and

  clabornd

  committed
  b5c581b

• Updated documentation for new peakData element and ratio structure.

  

  [email protected]

  authored and

  clabornd

  committed
  44c79ed

• Fixed error with accessing ratio col names and updated vignette

  

  [email protected]

  authored and

  clabornd

  committed
  3c41fff

• add new get/set functions to reference index

  clabornd

  committed
  bb3aa25